N-(4-methylphenyl)-4,6-bis[(E)-2-(3-nitrophenyl)ethenyl]pyrimidin-2-amine

C27H21N5O4 — CID 6163011

IUPACN-(4-methylphenyl)-4,6-bis[(E)-2-(3-nitrophenyl)ethenyl]pyrimidin-2-amine
SMILESCc1ccc(Nc2nc(/C=C/c3cccc([N+](=O)[O-])c3)cc(/C=C/c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C27H21N5O4/c1-19-8-12-22(13-9-19)28-27-29-23(14-10-20-4-2-6-25(16-20)31(33)34)18-24(30-27)15-11-21-5-3-7-26(17-21)32(35)36/h2-18H,1H3,(H,28,29,30)/b14-10+,15-11+
InChIKeyXGAPATJRIJZGSQ-WFYKWJGLSA-N
MW479.50 g/mol
LogP6.69
Rot. Bonds8

About N-(4-methylphenyl)-4,6-bis[(E)-2-(3-nitrophenyl)ethenyl]pyrimidin-2-amine

N-(4-methylphenyl)-4,6-bis[(E)-2-(3-nitrophenyl)ethenyl]pyrimidin-2-amine (PubChem CID 6163011) has the molecular formula C27H21N5O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is N-(4-methylphenyl)-4,6-bis[(E)-2-(3-nitrophenyl)ethenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-4,6-bis[(E)-2-(3-nitrophenyl)ethenyl]pyrimidin-2-amine
PubChem CID6163011
Molecular FormulaC27H21N5O4
Molecular Weight479.50 g/mol
Exact Mass479.16
IUPAC NameN-(4-methylphenyl)-4,6-bis[(E)-2-(3-nitrophenyl)ethenyl]pyrimidin-2-amine
SMILESCc1ccc(Nc2nc(/C=C/c3cccc([N+](=O)[O-])c3)cc(/C=C/c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C27H21N5O4/c1-19-8-12-22(13-9-19)28-27-29-23(14-10-20-4-2-6-25(16-20)31(33)34)18-24(30-27)15-11-21-5-3-7-26(17-21)32(35)36/h2-18H,1H3,(H,28,29,30)/b14-10+,15-11+
InChIKeyXGAPATJRIJZGSQ-WFYKWJGLSA-N
XLogP6.69
TPSA124.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
5-[(E)-2-(3-nitrophenyl)ethenyl]-N-pyridin-3-ylpyrimidin-2-amine
CID 58901791
2-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine
CID 18763592
N,N'-bis[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]methanediamine
CID 102327818
3-[(Z)-2-(3-nitrophenyl)ethenyl]aniline
CID 92527304
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-nitrobenzoate
CID 7614619
2-methyl-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline
CID 5298402
4-chloro-6-(4-methylphenyl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
CID 86176201
1-(4-fluorophenyl)-3-[4-[[4-(4-methylpiperazin-1-yl)-6-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea
CID 175221978
1-(4-chlorophenyl)-3-[4-[[4-(4-methylpiperazin-1-yl)-6-[(E)-2-(3-nitrophenyl)ethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea
CID 138469737
propane;5,7,8-trimethyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinoline
CID 144909274

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4,6-bis[(E)-2-(3-nitrophenyl)ethenyl]pyrimidin-2-amine?
The IUPAC name of N-(4-methylphenyl)-4,6-bis[(E)-2-(3-nitrophenyl)ethenyl]pyrimidin-2-amine (CID 6163011) is N-(4-methylphenyl)-4,6-bis[(E)-2-(3-nitrophenyl)ethenyl]pyrimidin-2-amine.
What is the SMILES notation for N-(4-methylphenyl)-4,6-bis[(E)-2-(3-nitrophenyl)ethenyl]pyrimidin-2-amine?
The canonical SMILES for N-(4-methylphenyl)-4,6-bis[(E)-2-(3-nitrophenyl)ethenyl]pyrimidin-2-amine is Cc1ccc(Nc2nc(/C=C/c3cccc([N+](=O)[O-])c3)cc(/C=C/c3cccc([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of N-(4-methylphenyl)-4,6-bis[(E)-2-(3-nitrophenyl)ethenyl]pyrimidin-2-amine?
The InChIKey is XGAPATJRIJZGSQ-WFYKWJGLSA-N. The full InChI is InChI=1S/C27H21N5O4/c1-19-8-12-22(13-9-19)28-27-29-23(14-10-20-4-2-6-25(16-20)31(33)34)18-24(30-27)15-11-21-5-3-7-26(17-21)32(35)36/h2-18H,1H3,(H,28,29,30)/b14-10+,15-11+.
What are the key properties of N-(4-methylphenyl)-4,6-bis[(E)-2-(3-nitrophenyl)ethenyl]pyrimidin-2-amine?
N-(4-methylphenyl)-4,6-bis[(E)-2-(3-nitrophenyl)ethenyl]pyrimidin-2-amine has a molecular weight of 479.50 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4,6-bis[(E)-2-(3-nitrophenyl)ethenyl]pyrimidin-2-amine is sourced from PubChem (CID 6163011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).